cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine

C14H26F2N2O2S — CID 163946893

IUPACcis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine
SMILESCC(C)N1CCC(S(=O)(=O)[C@H]2CCCC(F)(F)[C@@H]2N)CC1
InChIInChI=1S/C14H26F2N2O2S/c1-10(2)18-8-5-11(6-9-18)21(19,20)12-4-3-7-14(15,16)13(12)17/h10-13H,3-9,17H2,1-2H3/t12-,13+/m0/s1
InChIKeyVCTHRLDDBNCWJJ-QWHCGFSZSA-N
MW324.44 g/mol
LogP1.79
Rot. Bonds3

About cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine

cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine (PubChem CID 163946893) has the molecular formula C14H26F2N2O2S and a molecular weight of 324.44 g/mol. Its IUPAC name is cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine
PubChem CID163946893
Molecular FormulaC14H26F2N2O2S
Molecular Weight324.44 g/mol
Exact Mass324.17
IUPAC Namecis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine
SMILESCC(C)N1CCC(S(=O)(=O)[C@H]2CCCC(F)(F)[C@@H]2N)CC1
InChIInChI=1S/C14H26F2N2O2S/c1-10(2)18-8-5-11(6-9-18)21(19,20)12-4-3-7-14(15,16)13(12)17/h10-13H,3-9,17H2,1-2H3/t12-,13+/m0/s1
InChIKeyVCTHRLDDBNCWJJ-QWHCGFSZSA-N
XLogP1.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine?
The IUPAC name of cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine (CID 163946893) is cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine.
What is the SMILES notation for cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine?
The canonical SMILES for cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine is CC(C)N1CCC(S(=O)(=O)[C@H]2CCCC(F)(F)[C@@H]2N)CC1.
What is the InChIKey of cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine?
The InChIKey is VCTHRLDDBNCWJJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H26F2N2O2S/c1-10(2)18-8-5-11(6-9-18)21(19,20)12-4-3-7-14(15,16)13(12)17/h10-13H,3-9,17H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine?
cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine has a molecular weight of 324.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfonylcyclohexan-1-amine is sourced from PubChem (CID 163946893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).